logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00855143

 MMsINC code: MMs00194705
Type: Neutral
Formula: C15H13ClN2O4S2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C1SCCN1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H13ClN2O4S2/c16-13-7-6-11(10-14(13)18(19)20)15-17(8-9-23-15)24(21,22)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=76.8384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.864 g/mol  logS: -5.61231  SlogP: 3.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17892  Sterimol/B1: 2.31262  Sterimol/B2: 3.21094  Sterimol/B3: 4.61726
  Sterimol/B4: 8.97014  Sterimol/L: 12.3604 
 
 Surface and Volume Properties
  Accessible surface: 511.289  Positive charged surface: 212.458  Negative charged surface: 298.831  Volume: 304.5
  Hydrophobic surface: 343.148  Hydrophilic surface: 168.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.